#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/53/2235315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2235315
loop_
_publ_author_name
'Yeh, Chun-Wei'
'Jong, Ay'
'Tsou, Chi-Hui'
'Huang, Fu-Chang'
'Suen, Maw-Cherng'
_publ_section_title
;
 Poly[(μ₃-quinoline-6-carboxylato-κ³N:O:O')silver(I)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m850
_journal_page_last               m851
_journal_paper_doi               10.1107/S1600536812023835
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag (C10 H6 N O2)]'
_chemical_formula_moiety         'C10 H6 Ag N O2'
_chemical_formula_sum            'C10 H6 Ag N O2'
_chemical_formula_weight         280.03
_chemical_name_systematic
;
Poly[(μ₃-quinoline-6-carboxylato-κ³N:O:O')silver(I)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0008(10)
_cell_length_b                   14.3900(11)
_cell_length_c                   9.3431(7)
_cell_measurement_reflns_used    3671
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.993
_cell_measurement_theta_min      2.241
_cell_volume                     1700.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4717
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.942
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+2.6516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                1543
_reflns_number_total             1674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5546.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235315
_cod_database_fobs_code          2235315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ag Ag 0.47914(2) 0.410289(16) 0.06057(3) 0.04647(13) Uani d . 1 1
O O1 0.12021(17) -0.00759(14) 0.3242(2) 0.0426(5) Uani d . 1 1
O O2 0.1053(2) 0.12550(16) 0.4404(3) 0.0530(6) Uani d . 1 1
N N 0.42688(18) 0.25041(16) 0.0564(2) 0.0345(5) Uani d . 1 1
C C1 0.4658(2) 0.2003(2) -0.0380(3) 0.0422(7) Uani d . 1 1
H H1A 0.5138 0.2286 -0.0840 0.051 Uiso calc R 1 1
C C2 0.4390(3) 0.1078(2) -0.0724(4) 0.0460(7) Uani d . 1 1
H H2A 0.4675 0.0765 -0.1412 0.055 Uiso calc R 1 1
C C3 0.3706(2) 0.0635(2) -0.0040(3) 0.0398(6) Uani d . 1 1
H H3A 0.3529 0.0015 -0.0243 0.048 Uiso calc R 1 1
C C4 0.3274(2) 0.11373(19) 0.0982(3) 0.0303(5) Uani d . 1 1
C C5 0.3568(2) 0.20801(18) 0.1252(3) 0.0298(5) Uani d . 1 1
C C6 0.3125(2) 0.25912(18) 0.2252(3) 0.0328(5) Uani d . 1 1
H H6A 0.3305 0.3213 0.2434 0.039 Uiso calc R 1 1
C C7 0.2435(2) 0.21763(19) 0.2955(3) 0.0326(5) Uani d . 1 1
H H7A 0.2150 0.2522 0.3610 0.039 Uiso calc R 1 1
C C8 0.2145(2) 0.12338(19) 0.2705(3) 0.0297(5) Uani d . 1 1
C C9 0.2555(2) 0.07253(19) 0.1723(3) 0.0320(5) Uani d . 1 1
H H9A 0.2360 0.0107 0.1544 0.038 Uiso calc R 1 1
C C10 0.1398(2) 0.07663(19) 0.3510(3) 0.0324(6) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ag O2 4 8 160.44(9)
O1 Ag N 4 . 109.04(8)
O2 Ag N 8 . 90.51(8)
O1 Ag Ag 4 5_665 84.15(5)
O2 Ag Ag 8 5_665 77.68(6)
N Ag Ag . 5_665 156.92(6)
C10 O1 Ag . 4_545 122.44(18)
C10 O2 Ag . 8_456 128.3(2)
C1 N C5 . . 117.8(2)
C1 N Ag . . 112.45(18)
C5 N Ag . . 129.42(18)
N C1 C2 . . 123.9(3)
N C1 H1A . . 118.0
C2 C1 H1A . . 118.0
C3 C2 C1 . . 119.5(3)
C3 C2 H2A . . 120.3
C1 C2 H2A . . 120.3
C2 C3 C4 . . 118.8(3)
C2 C3 H3A . . 120.6
C4 C3 H3A . . 120.6
C5 C4 C3 . . 118.4(2)
C5 C4 C9 . . 119.7(2)
C3 C4 C9 . . 121.8(3)
N C5 C4 . . 121.6(2)
N C5 C6 . . 119.7(2)
C4 C5 C6 . . 118.8(2)
C7 C6 C5 . . 120.3(2)
C7 C6 H6A . . 119.8
C5 C6 H6A . . 119.8
C6 C7 C8 . . 121.3(2)
C6 C7 H7A . . 119.3
C8 C7 H7A . . 119.3
C9 C8 C7 . . 119.4(2)
C9 C8 C10 . . 119.2(2)
C7 C8 C10 . . 121.4(2)
C8 C9 C4 . . 120.4(3)
C8 C9 H9A . . 119.8
C4 C9 H9A . . 119.8
O1 C10 O2 . . 126.1(3)
O1 C10 C8 . . 117.1(2)
O2 C10 C8 . . 116.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag O1 4 2.2067(19) y
Ag O2 8 2.252(2) y
Ag N . 2.397(2) y
Ag Ag 5_665 2.9200(5) ?
O1 C10 . 1.252(3) ?
O1 Ag 4_545 2.2067(19) ?
O2 C10 . 1.252(4) ?
O2 Ag 8_456 2.252(2) ?
N C1 . 1.327(4) ?
N C5 . 1.374(3) ?
C1 C2 . 1.395(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.367(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.414(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.416(4) ?
C4 C9 . 1.415(4) ?
C5 C6 . 1.413(4) ?
C6 C7 . 1.366(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.412(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.375(4) ?
C8 C10 . 1.517(4) ?
C9 H9A . 0.9300 ?
